PubChemLite - Nor-desoxycholic acid (C23H38O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

InChI

InChI=1S/C23H38O4/c1-13(10-21(26)27)17-6-7-18-16-5-4-14-11-15(24)8-9-22(14,2)19(16)12-20(25)23(17,18)3/h13-20,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17-,18+,19+,20+,22+,23-/m1/s1

InChIKey

PLRQOCVIINWCFA-AHFDLSHQSA-N

Compound name

(3R)-3-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	379.28428	196.2
[M+Na]+	401.26622	198.0
[M-H]-	377.26972	195.5
[M+NH4]+	396.31082	214.6
[M+K]+	417.24016	192.7
[M+H-H2O]+	361.27426	191.7
[M+HCOO]-	423.27520	198.0
[M+CH3COO]-	437.29085	216.9
[M+Na-2H]-	399.25167	191.3
[M]+	378.27645	187.4
[M]-	378.27755	187.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.28428

196.2

[M+Na]+

401.26622

198.0

[M-H]-

377.26972

195.5

[M+NH4]+

396.31082

214.6

[M+K]+

417.24016

192.7

[M+H-H2O]+

361.27426

191.7

[M+HCOO]-

423.27520

198.0

[M+CH3COO]-

437.29085

216.9

[M+Na-2H]-

399.25167

191.3

[M]+

378.27645

187.4

[M]-

378.27755

187.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nor-desoxycholic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe